Multiporous sp2-hybridized boron nitride (d-BN): stability, mechanical properties, lattice thermal conductivity and promising application in energy storage

被引：21

作者：

Cai, Yingxiang ^{[1
]}

Zeng, Li ^{[1
]}

Zhang, Yu ^{[1
]}

Xu, Xuechun ^{[1
]}

机构：

[1] NanChang Univ, Dept Phys, Nanchang 330031, Jiangxi, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 31期

基金：

中国国家自然科学基金;

关键词：

CARBIDE-DERIVED CARBON; ELECTRON LOCALIZATION; NANOCONFINED LIBH4; POROUS CARBON; SULFUR; CATHODE; BATTERIES; CAPACITY;

D O I：

10.1039/c8cp03447h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

All-solid-state lithium-sulfur (Li-S) batteries offer the possibility of high theoretical energy densities and long cycle lifetime. Finding new multiporous insulating materials or wide bandgap semiconductors suitable for the transportation of Li-ions is a key problem for the application of solid state lithium-sulfur (Li-S) batteries. In this study, an sp(2)-hybridized multiporous boron nitride (d-BN) is found to be able to be used as a solid electrolyte or filter in Li-S batteries due to the lower energy barriers of Li-ion diffusion along its [110] direction. By means of density functional theory (DFT) calculations, it is also found that the d-BN is more stable than most reported BN polymorphs. In addition, the elastic properties, ideal tensile strength, electronic structure, lattice thermal conductivity and phonon lifetime of d-BN are also investigated.

引用

页码：20726 / 20731

页数：6

共 62 条

[21] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[22] Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principles investigation [J].

Illera, Sergio ;

Pruneda, Miguel ;

Colombo, Luciano ;

Ordejon, Pablo .

PHYSICAL REVIEW MATERIALS, 2017, 1 (04)

[23]

Ji XL, 2009, NAT MATER, V8, P500, DOI [10.1038/NMAT2460, 10.1038/nmat2460]

[24] All solid-state battery with sulfur electrode and thio-LISICON electrolyte [J].

Kobayashi, Takeshi ;

Imade, Yuki ;

Shishihara, Daisuke ;

Homma, Kenji ;

Nagao, Miki ;

Watanabe, Ryota ;

Yokoi, Toshiyuki ;

Yamada, Atsuo ;

Kanno, Ryoji ;

Tatsumi, Takashi .

JOURNAL OF POWER SOURCES, 2008, 182 (02) :621-625

[25] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[26] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[27] Influence of the exchange screening parameter on the performance of screened hybrid functionals [J].

Krukau, Aliaksandr V. ;

Vydrov, Oleg A. ;

Izmaylov, Artur F. ;

Scuseria, Gustavo E. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (22)

[28] Thermal properties of indium nitride [J].

Krukowski, S ;

Witek, A ;

Adamczyk, J ;

Jun, J ;

Bockowski, M ;

Grzegory, I ;

Lucznik, B ;

Nowak, G ;

Wroblewski, M ;

Presz, A ;

Gierlotka, S ;

Stelmach, S ;

Palosz, B ;

Porowski, S ;

Zinn, P .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1998, 59 (03) :289-295

[29] Ultrasensitive mass balance based on a bulk acoustic mode single-crystal silicon resonator [J].

Lee, J. E. -Y. ;

Bahreyni, B. ;

Zhu, Y. ;

Seshia, A. A. .

APPLIED PHYSICS LETTERS, 2007, 91 (23)

[30] A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2 [J].

Li, Quan ;

Liu, Hanyu ;

Zhou, Dan ;

Zheng, Weitao ;

Wu, Zhijian ;

Ma, Yanming .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (37) :13081-13087

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